Three parallel algorithms for classical molecular dynamics are presented. The first assigns each processor a fixed subset of atoms; the second assigns each a fixed subset of inter-atomic forces to compute; the third assigns each a fixed spatial region. The algorithms are suitable for molecular dynamics models which can be difficult to parallelize efficiently—those with short-range forces where the neighbors of each atom change rapidly. They can be implemented on any distributed-memory parallel machine which allows for message-passing of data between independently executing processors. The algorithms are tested on a standard Lennard-Jones benchmark problem for system sizes ranging from 500 to 100,000,000 atoms on several parallel supercomputers--the nCUBE 2, Intel iPSC/860 and Paragon, and Cray T3D. Comparing the results to the fastest reported vectorized Cray Y-MP and C90 algorithm shows that the current generation of parallel machines is competitive with conventional vector supercomputers even for small problems. For large problems, the spatial algorithm achieves parallel efficiencies of 90% and a 1840-node Intel Paragon performs up to 165 faster than a single Cray C9O processor. Trade-offs between the three algorithms and guidelines for adapting them to more complex molecular dynamics simulations are also discussed.

Fast parallel algorithms for short-range molecular dynamics

Recent research activities on the linear magnetoelectric (ME) effect?induction of magnetization by an electric field or of polarization by a magnetic field?are reviewed. Beginning with a brief summary of the history of the ME effect since its prediction in 1894, the paper focuses on the present revival of the effect. Two major sources for 'large' ME effects are identified. (i) In composite materials the ME effect is generated as a product property of a magnetostrictive and a piezoelectric compound. A linear ME polarization is induced by a weak ac magnetic field oscillating in the presence of a strong dc bias field. The ME effect is large if the ME coefficient coupling the magnetic and electric fields is large. Experiments on sintered granular composites and on laminated layers of the constituents as well as theories on the interaction between the constituents are described. In the vicinity of electromechanical resonances a ME voltage coefficient of up to 90?V?cm?1?Oe?1 is achieved, which exceeds the ME response of single-phase compounds by 3?5 orders of magnitude. Microwave devices, sensors, transducers and heterogeneous read/write devices are among the suggested technical implementations of the composite ME effect. (ii) In multiferroics the internal magnetic and/or electric fields are enhanced by the presence of multiple long-range ordering. The ME effect is strong enough to trigger magnetic or electrical phase transitions. ME effects in multiferroics are thus 'large' if the corresponding contribution to the free energy is large. Clamped ME switching of electrical and magnetic domains, ferroelectric reorientation induced by applied magnetic fields and induction of ferromagnetic ordering in applied electric fields were observed. Mechanisms favouring multiferroicity are summarized, and multiferroics in reduced dimensions are discussed. In addition to composites and multiferroics, novel and exotic manifestations of ME behaviour are investigated. This includes (i) optical second harmonic generation as a tool to study magnetic, electrical and ME properties in one setup and with access to domain structures; (ii) ME effects in colossal magnetoresistive manganites, superconductors and phosphates of the LiMPO4 type; (iii) the concept of the toroidal moment as manifestation of a ME dipole moment; (iv) pronounced ME effects in photonic crystals with a possibility of electromagnetic unidirectionality. The review concludes with a summary and an outlook to the future development of magnetoelectrics research.

https://iopscience.iop.org/article/10.1088/0022-3727/38/8/R01/pdf

Revival of the Magnetoelectric Effect

Domain aspects of multi-ferroics are reviewed, i.e. of materials, in which two or all three of the properties ‘ferroelectricity.’ ‘ferromagnetism’ and ‘ferroelasticity’ occur simultaneously in the same phase, and in which the magnetic point group has been reliably established by magnetoelectric, optical, dielectric, magnetic and related studies on single crystals and single domains. Nearly only members of the boracite crystal family are concerned, whereas for the perovskite family and other classes of material there is great paucity of data on single crystals. Polarized light microscopy is shown to be an indispensable tool for the study of multi-ferroics, in particular when ferroelasticity is involved. Potential multi-ferroic magnetoelectrics, so far only known in ceramic form, are excluded from the survey.

/pdf/multi-ferroic-magnetoelectrics-4zi47flck9.pdf

Multi-ferroic magnetoelectrics

A predictive MOSFET model is critical for early circuit design research. To accurately predict the characteristics of nanoscale CMOS, emerging physical effects, such as process variations and correlations among model parameters, must be included. In this paper, a new generation of predictive technology model (PTM) is developed to accomplish this goal. Based on physical models and early-stage silicon data, the PTM of bulk CMOS is successfully generated for 130- to 32-nm technology nodes, with an Leff of as low as 13 nm. The accuracy of PTM predictions is comprehensively verified: The error of I on is below 10% for both n-channel MOS and p-channel MOS. By tuning only ten primary parameters, the PTM can be easily customized to cover a wide range of process uncertainties. Furthermore, the new PTM correctly captures process sensitivities in the nanometer regime, particularly the interactions among Leff, Vth, mobility, and saturation velocity. A website has been established for the release of PTM: http://www.eas.asu.edu/~ptm

New Generation of Predictive Technology Model for Sub-45 nm Early Design Exploration

The outstanding properties of SiO2, which include high resistivity, excellent dielectric strength, a large band gap, a high melting point, and a native, low defect density interface with Si, are in large part responsible for enabling the microelectronics revolution. The Si/SiO2 interface, which forms the heart of the modern metal–oxide–semiconductor field effect transistor, the building block of the integrated circuit, is arguably the worlds most economically and technologically important materials interface. This article summarizes recent progress and current scientific understanding of ultrathin (<4 nm) SiO2 and Si–O–N (silicon oxynitride) gate dielectrics on Si based devices. We will emphasize an understanding of the limits of these gate dielectrics, i.e., how their continuously shrinking thickness, dictated by integrated circuit device scaling, results in physical and electrical property changes that impose limits on their usefulness. We observe, in conclusion, that although Si microelectronic devices...

Ultrathin (<4 nm) SiO2 and Si-O-N gate dielectric layers for silicon microelectronics: Understanding the processing, structure, and physical and electrical limits

A novel interatomic potential energy function is proposed for condensed systems composed of silicon and oxygen atoms, from SiO2 to Si crystal. The potential function is an extension of the Stillinger-Weber potential, which was originally designed for pure Si systems. All parameters in the potential function were determined based on ab initio molecular orbital calculations of small clusters. Without any adjustment to empirical data, the order of stability of five silica polymorphs is correctly reproduced. This potential realizes a large-scale modeling of SiO2/Si interface structures on average workstation computers.

https://iopscience.iop.org/article/10.1143/JJAP.38.L366/pdf

Novel Interatomic Potential Energy Function for Si, O Mixed Systems

We propose a new oxidation rate equation for silicon supposing only a diffusion of oxidizing species but not including any rate-limiting step by interfacial reaction. It is supposed that diffusivity is suppressed in a strained oxide region near the ${\mathrm{SiO}}_{2}/\mathrm{Si}$ interface. The expression of a parabolic constant in the new equation is the same as that of the Deal-Grove model, while a linear constant makes a clear distinction with that of the model. The estimated thickness using the new expression is close to 1 nm, which compares well with the thickness of the structural transition layers.

New linear-parabolic rate equation for thermal oxidation of silicon

Magnetic and magnetoelectric measurements were made on a single crystal of ferroelectric PbFe0.5Nb0.5O3. It was revealed that PbFe0.5Nb0.5O3 has a weak ferromagnetic moment and linear magnetoelectric effect below a transition point T m c of approximately 9 K. The magnetic class below and above T m c was determined to be m' and ml', respectively. A possible model of the transition which explains this symmetry change is proposed.

Takanobu Watanabe

Papers

Novel Interatomic Potential Energy Function for Si, O Mixed Systems

New linear-parabolic rate equation for thermal oxidation of silicon

Magnetoelectric effect and low temperature transition of PbFe0.5Nb0.5O3 single crystal

SiO2/Si interface structure and its formation studied by large-scale molecular dynamics simulation

Improved interatomic potential for stressed Si, O mixed systems